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constrained LDA
Posted: Sat May 24, 2008 12:51 pm
by linglin
Can I set the valence electrons occupation in VASP? eg.,If the valence electron configuration in POTCAR is d4,can I let the valence configuration be d3 and d5 and then calculate their energy difference?
constrained LDA
Posted: Mon May 26, 2008 5:07 pm
by admin
for an atom: yes, for a bulk system: no
constrained LDA
Posted: Wed May 28, 2008 5:21 am
by linglin
Thank you for your reply. And can you tell me how to set the tag for the calculation? Is there a paticular tag or I should try to modify the POTCAR?
constrained LDA
Posted: Sat May 22, 2010 3:40 am
by cenwanglai
Have you fix this probem up? I met the same question needed to be ovecome.
constrained LDA
Posted: Mon Aug 23, 2010 4:29 pm
by Santub
What are the correct tags for LSDA+U calculation in VASP?Manual is not giving sufficient knowledge.
constrained LDA
Posted: Fri Nov 26, 2010 7:22 am
by lcyin
Hi, lingling.
I think this approach might be also suitable for an isolated molecule.
And the setting can be found in VASP manul with the linking of
http://cms.mpi.univie.ac.at/vasp/vasp/Atoms.html
constrained LDA
Posted: Thu Jan 05, 2012 5:51 pm
by tekalign
Which one from LDA and GGA often overestimate interactions between atoms?